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Y2Ga6Ru

Alexandria ALEX

Alex-ID: agm017473441 · Space group: Fm-3m (#225)

Basic Information

Formula
Y2Ga6Ru
Alex-ID
agm017473441
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
169.36
ų
Cell a
6.2103
Å
Cell b
6.2103
Å
Cell c
6.2103
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga6Ru
Y
2.00 · 22.2%
Ga
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-45.3959
eV
Raw total energy
-45.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9403
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Y2Ga10Ru3 YGa2

Computed at

2025-03-15 06:17:23

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017473441).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017473441
data_agm017473441
_cell_length_a     6.21029
_cell_length_b     6.21029
_cell_length_c     6.21029
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       169.36345
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.75000 0.75000 0.75000 1.00000
  Y2 Y 0.25000 0.25000 0.25000 1.00000
  Ga1 Ga 0.71711 0.71711 0.28289 1.00000
  Ga2 Ga 0.71711 0.28289 0.71711 1.00000
  Ga3 Ga 0.28289 0.71711 0.28289 1.00000
  Ga4 Ga 0.28289 0.28289 0.71711 1.00000
  Ga5 Ga 0.28289 0.71711 0.71711 1.00000
  Ga6 Ga 0.71711 0.28289 0.28289 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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